7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid

C25H40O5 — CID 67991948

About 7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid

7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid (PubChem CID 67991948) has the molecular formula C25H40O5 and a molecular weight of 420.59 g/mol. Its IUPAC name is 7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid.

Molecular Properties

• Compound Name: 7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid
• PubChem CID: 67991948
• Molecular Formula: C25H40O5
• Molecular Weight: 420.59 g/mol
• Exact Mass: 420.29
• IUPAC Name: 7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid
• SMILES: COCCCOc1cc(CC(CC=CCC(C(=O)O)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C25H40O5/c1-18(2)21(10-7-8-11-22(19(3)4)25(26)27)16-20-12-13-23(29-6)24(17-20)30-15-9-14-28-5/h7-8,12-13,17-19,21-22H,9-11,14-16H2,1-6H3,(H,26,27)
• InChIKey: XYEAOBIDBKTJBO-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.59
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid?

The IUPAC name of 7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid (CID 67991948) is 7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid.

What is the SMILES notation for 7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid?

The canonical SMILES for 7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid is COCCCOc1cc(CC(CC=CCC(C(=O)O)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of 7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid?

The InChIKey is XYEAOBIDBKTJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O5/c1-18(2)21(10-7-8-11-22(19(3)4)25(26)27)16-20-12-13-23(29-6)24(17-20)30-15-9-14-28-5/h7-8,12-13,17-19,21-22H,9-11,14-16H2,1-6H3,(H,26,27).

What are the key properties of 7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid?

7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid has a molecular weight of 420.59 g/mol, XLogP of 5.62, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-2-ylnon-4-enoic acid is sourced from PubChem (CID 67991948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).